CID 287018

1,4-bis(trichloromethyl)-2-chlorobenzene

Structural Information

Molecular Formula
C8H3Cl7
SMILES
C1=CC(=C(C=C1C(Cl)(Cl)Cl)Cl)C(Cl)(Cl)Cl
InChI
InChI=1S/C8H3Cl7/c9-6-3-4(7(10,11)12)1-2-5(6)8(13,14)15/h1-3H
InChIKey
URRUNMMSCQPLOQ-UHFFFAOYSA-N
Compound name
2-chloro-1,4-bis(trichloromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

343.80545 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.81273 178.6
[M+Na]+ 366.79467 184.5
[M-H]- 342.79817 172.5
[M+NH4]+ 361.83927 189.1
[M+K]+ 382.76861 181.0
[M+H-H2O]+ 326.80271 175.5
[M+HCOO]- 388.80365 163.4
[M+CH3COO]- 402.81930 210.6
[M+Na-2H]- 364.78012 175.5
[M]+ 343.80490 171.5
[M]- 343.80600 171.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe